5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one

C19H13Cl2N3OS — CID 28889183

IUPAC5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(-c3cccnc3)[nH]c(=O)c2c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H13Cl2N3OS/c1-2-14-15(10-5-6-12(20)13(21)8-10)16-18(25)23-17(24-19(16)26-14)11-4-3-7-22-9-11/h3-9H,2H2,1H3,(H,23,24,25)
InChIKeyOPDZVAIPFOXNFE-UHFFFAOYSA-N
MW402.31 g/mol
LogP5.58
Rot. Bonds3

About 5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one

5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28889183) has the molecular formula C19H13Cl2N3OS and a molecular weight of 402.31 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28889183
Molecular FormulaC19H13Cl2N3OS
Molecular Weight402.31 g/mol
Exact Mass401.02
IUPAC Name5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(-c3cccnc3)[nH]c(=O)c2c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H13Cl2N3OS/c1-2-14-15(10-5-6-12(20)13(21)8-10)16-18(25)23-17(24-19(16)26-14)11-4-3-7-22-9-11/h3-9H,2H2,1H3,(H,23,24,25)
InChIKeyOPDZVAIPFOXNFE-UHFFFAOYSA-N
XLogP5.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.31
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 28889183) is 5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one is CCc1sc2nc(-c3cccnc3)[nH]c(=O)c2c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OPDZVAIPFOXNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3OS/c1-2-14-15(10-5-6-12(20)13(21)8-10)16-18(25)23-17(24-19(16)26-14)11-4-3-7-22-9-11/h3-9H,2H2,1H3,(H,23,24,25).
What are the key properties of 5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one?
5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 402.31 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28889183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).